ChemSpider 2D Image | N-(4-{[(2-Amino-4-oxo-1,4,5,6,7,8-hexahydro-6-pteridinyl)methyl](formyl)amino}benzoyl)glutamic acid | C20H23N7O7

N-(4-{[(2-Amino-4-oxo-1,4,5,6,7,8-hexahydro-6-pteridinyl)methyl](formyl)amino}benzoyl)glutamic acid

  • Molecular FormulaC20H23N7O7
  • Average mass473.439 Da
  • Monoisotopic mass473.165894 Da
  • ChemSpider ID9

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-[(4-{[(2-Amino-4-oxo-1,4,5,6,7,8-hexahydro-6-pteridinyl)methyl](formyl)amino}benzoyl)amino]pentandisäure [German]
2-[(4-{[(2-Amino-4-oxo-1,4,5,6,7,8-hexahydro-6-pteridinyl)methyl](formyl)amino}benzoyl)amino]pentanedioic acid
Acide 2-[(4-{[(2-amino-4-oxo-1,4,5,6,7,8-hexahydro-6-ptéridinyl)méthyl](formyl)amino}benzoyl)amino]pentanedioïque [French]
Acide N-(4-{[(2-amino-4-oxo-1,4,5,6,7,8-hexahydro-6-ptéridinyl)méthyl](formyl)amino}benzoyl)glutamique [French] [ACD/IUPAC Name]
Glutamic acid, N-[4-[[(2-amino-1,4,5,6,7,8-hexahydro-4-oxo-6-pteridinyl)methyl]formylamino]benzoyl]- [ACD/Index Name]
N-(4-{[(2-Amino-4-oxo-1,4,5,6,7,8-hexahydro-6-pteridinyl)methyl](formyl)amino}benzoyl)glutamic acid [ACD/IUPAC Name]
N-(4-{[(2-Amino-4-oxo-1,4,5,6,7,8-hexahydro-6-pteridinyl)methyl](formyl)amino}benzoyl)glutaminsäure [German] [ACD/IUPAC Name]
N-[p-[N-[(2-amino-5,6,7,8-tetrahydro-4-hydroxy-6-pteridinyl)methyl]formamido]benzoyl]-Glutamic acid
10-formyl-H4PteGlu1
10-formyl-tetrahydrofolate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-01656 [DBID]
CCRIS 225 [DBID]
CHEBI:27789 [DBID]
EPA Pesticide Chemical Code 042003 [DBID]
NCGC00091763-01 [DBID]
RCRA waste no. U077 [DBID]
RCRA waste number U077 [DBID]
UN1184 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.748
Molar Refractivity: 114.2±0.5 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -4.16
ACD/LogD (pH 5.5): -6.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 216 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 80.9±7.0 dyne/cm
Molar Volume: 280.7±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.12E-006  (Modified Grain method)
    Subcooled liquid VP: 5.33E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9127
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41078 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.070E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -6.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6617
   Biowin2 (Non-Linear Model)     :   0.6105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8009  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5877  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2422
   Biowin6 (MITI Non-Linear Model):   0.1205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5916
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00711 Pa (5.33E-005 mm Hg)
  Log Koa (Koawin est  ): 6.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000422 
       Octanol/air (Koa) model:  2.3E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.015 
       Mackay model           :  0.0327 
       Octanol/air (Koa) model:  0.000184 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.1013 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0238 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  60.56
      Log Koc:  1.782 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.708E+004  hours   (1545 days)
    Half-Life from Model Lake : 4.046E+005  hours   (1.686E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.127           1.28         1000       
   Water     41.8            360          1000       
   Soil      57.9            720          1000       
   Sediment  0.0825          3.24e+003    0          
     Persistence Time: 403 hr




                    

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